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Drug Design: Functional groups / Pharmacological Activity. Structure - Mechanism of action. (Interaction with target). Structure - Physiochemical properties ...

Drug Design Thomas Funkhouser Princeton University CS597A, Fall 2005 Introduction Drugs • Molecules that can be introduced to change biological activity Slide courtesy of Bill Welsh Introduction Drug targets • Enzyme -inhibitors • Receptor -agonists or antagonists • Ion channels …

Drug design and development Stages: 1) Identify target disease 2) Identify drug target 3) Establish testing procedures 4) Find a lead compound 5) Structure Activity Relationships (SAR) 6) Identify a pharmacophore 7) Drug design - optimising target interactions 8) Drug design - optimising pharmacokinetic properties 9) Toxicological and safety tests

Fig. 1. Drug discovery and developmen t process (Lombardino and Lowe, 2004). 2. Drug discovery process Drug discovery process basically is a patient oriented science, where researchers strive to improve the existing drugs or in vent a totally new chemical entity, which should be ideally more potent than any existing drug of a similar category.

Drug Design Lingo: •Target: any macromolecule whose function can be manipulated/altered to result in disease treatment! •Ligand: compound (typically small molecule) that may bind to a target, with hopes of it serving as a treatment •HTS: High Throughput Screening; experimental method of assaying many (thousands) of compounds for activity

Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads on drug design ...

Drug design and development Stages: 1) Identify target disease 2) Identify drug target 3) Establish testing procedures 4) Find a lead compound 5) Structure Activity Relationships (SAR) 6) Identify a pharmacophore 7) Drug design - optimising target interactions 8) Drug design - optimising pharmacokinetic properties 9) Toxicological and safety tests

Human body is a complex chemical machinery, with as many as thousands of chemicals, namely proteins, carbohydrates, fats, etc. which exist all together.

Introduction to Drug Design and Discovery Medicinal Chemistry is the science that deals with the discovery and design of new therapeutic chemicals or biochemicals and their development into useful medicines. Medicines: substances used to treat diseases. Drugs: molecules used as medicines or as components in

Key words: medicinal chemistry, ligand-based drug design, structure-based drug design, cancer, neglected tropical diseases. Correspondence to: Adriano Defini ...

DRUG DESIGN: STRUCTURE- AND LIGAND-BASED APPROACHES Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snap-shot of the field of computer-aided drug design and associated experimental approaches.

Despite advances in biotechnology and understanding of biological systems, drug discovery is still a lengthy, costly, difficult, and inefficient ...

Drug Design” – confirmed for April 2, 4:40 – 6 pm 4) Dr. Ray Bakhtiar from Merck to give 2 lectures on “ Biologics including siRNA, Mab, and Peptides ” – confirmed for April 23, 3:00 – 6 pm

Drug discovery plays an important role for the growth of any pharmaceutical industry and also to the society, as newer and safe drugs are ...

... Drug design is the inventive process of finding new drugs depending on the information of a biological target. Currently, there are several ...

analysis, molecular docking, de novo drug design, pharmacophore modeling and mapping, virtual screening ... (http://cdn.intechopen.com/pdfs-wm/40599.pdf).

Structure-Based Drug Design Receptor-based drug design: • Given a protein structure, and/or its binding site, and/or its active ligand (possibly bound to protein), find a new molecule that changes the protein’s activity HIV Protease Inhibitor Example courte sy of Bill Welsh Structure-Based Drug Design Ligand-based drug design:

2 Drug Designing, Discovery and Development Techniques Elvis A. Martis 1 and Rakesh R. Somani 2 1Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Santacruz [E], Mumbai, 2Department of Pharmaceutical Chemistry, V.E.S. College of Pharmacy,

QSAR is involved in drug discovery and designing to identify chemical structures with good inhibitory effects on specific targets and with low toxicity levels [25- 41]. The implementation of QSAR in designing different types of drugs as antimicrobial, and antitumor compounds by numerous works is a strong evidence of its efficiency in drug ...

The Principles of Drug Design course aims to provide students with an understanding of the process of drug discovery and development from the identification ...